bis(phenoxycarbonylamino) (E)-but-2-enedioate

C18H14N2O8 — CID 88500231

IUPACbis(phenoxycarbonylamino) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ONC(=O)Oc1ccccc1)ONC(=O)Oc1ccccc1
InChIInChI=1S/C18H14N2O8/c21-15(27-19-17(23)25-13-7-3-1-4-8-13)11-12-16(22)28-20-18(24)26-14-9-5-2-6-10-14/h1-12H,(H,19,23)(H,20,24)/b12-11+
InChIKeyKQTMSFXZMINQCX-VAWYXSNFSA-N
MW386.32 g/mol
LogP2.04
Rot. Bonds4

About bis(phenoxycarbonylamino) (E)-but-2-enedioate

bis(phenoxycarbonylamino) (E)-but-2-enedioate (PubChem CID 88500231) has the molecular formula C18H14N2O8 and a molecular weight of 386.32 g/mol. Its IUPAC name is bis(phenoxycarbonylamino) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(phenoxycarbonylamino) (E)-but-2-enedioate
PubChem CID88500231
Molecular FormulaC18H14N2O8
Molecular Weight386.32 g/mol
Exact Mass386.08
IUPAC Namebis(phenoxycarbonylamino) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ONC(=O)Oc1ccccc1)ONC(=O)Oc1ccccc1
InChIInChI=1S/C18H14N2O8/c21-15(27-19-17(23)25-13-7-3-1-4-8-13)11-12-16(22)28-20-18(24)26-14-9-5-2-6-10-14/h1-12H,(H,19,23)(H,20,24)/b12-11+
InChIKeyKQTMSFXZMINQCX-VAWYXSNFSA-N
XLogP2.04
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
bis[(5-phenyl-1,3-thiazol-4-yl)oxycarbonylamino] (E)-but-2-enedioate
CID 175265123
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
phenyl N-benzoylcarbamate
CID 66560330
phenyl N-(methylamino)carbamate
CID 59676988
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
phenyl N-(2-aminoacetyl)carbamate
CID 20596874

Frequently Asked Questions

What is the IUPAC name of bis(phenoxycarbonylamino) (E)-but-2-enedioate?
The IUPAC name of bis(phenoxycarbonylamino) (E)-but-2-enedioate (CID 88500231) is bis(phenoxycarbonylamino) (E)-but-2-enedioate.
What is the SMILES notation for bis(phenoxycarbonylamino) (E)-but-2-enedioate?
The canonical SMILES for bis(phenoxycarbonylamino) (E)-but-2-enedioate is O=C(/C=C/C(=O)ONC(=O)Oc1ccccc1)ONC(=O)Oc1ccccc1.
What is the InChIKey of bis(phenoxycarbonylamino) (E)-but-2-enedioate?
The InChIKey is KQTMSFXZMINQCX-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H14N2O8/c21-15(27-19-17(23)25-13-7-3-1-4-8-13)11-12-16(22)28-20-18(24)26-14-9-5-2-6-10-14/h1-12H,(H,19,23)(H,20,24)/b12-11+.
What are the key properties of bis(phenoxycarbonylamino) (E)-but-2-enedioate?
bis(phenoxycarbonylamino) (E)-but-2-enedioate has a molecular weight of 386.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenoxycarbonylamino) (E)-but-2-enedioate is sourced from PubChem (CID 88500231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).